2-Propyloxan-4-one

CAT: 0926-NAA51942-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-NAA51942-01Size:50 mg

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CAS Number

13519-42-1

MDL Number

MFCD19650734

Smiles

CCCC1CC (=O) CCO1

Molecular Formula

C8H14O2

Molecular Weight

142.2 g/mol

Controlled

Chemical Information

2-Propyloxan-4-one

CAS Number	13519-42-1
PubChem CID	12575876
IUPAC Name	2-propyloxan-4-one
Molecular Formula	C8H14O2
Molecular Weight	142.20
XLogP	0.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	120

SMILES

CCCC1CC(=O)CCO1

InChI

InChI=1S/C8H14O2/c1-2-3-8-6-7(9)4-5-10-8/h8H,2-6H2,1H3

InChIKey

HFDVOWYGLVKDBQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13519-42-1

CID: 12575876

Formula: C8H14O2

MW: 142.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.20
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	120
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
YAA07746-01	2-Propyloxan-4-ol
BP172774-01	3- (4-Phenylbutyl) -4-propyloxetan-2-one
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CDA55490-01	2-Propyloxane-4-carboxylic acid
FCA04781-01	4,4-Dimethylpiperidin-2-one
EAA87995-01	4,4-Dimethylazetidin-2-one
FAC66674-01	4,4-Difluoropiperidin-2-one
EAA29875-01	2,2,4,4-Tetramethylcyclobutan-1-one
XZB99059-01	4- (2,4-Difluorophenyl) butan-2-one
WKA58000-01	4-Cyclopentylpyrrolidin-2-one